CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188962_p0 (2530978)

Formula C₂₉H₂₉Cl₂N₅O₂

MW 550.49

InChIKey OFZHZGCHBASLLU-BEFZCSJLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.44

logP 6.4152

PSA 90.12

MR 156.455

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.65059

PM7_Total_Energy_ev -6007.67793

PM7_Electronic_Energy_ev -55061.2886

PM7_Dipole_Debye 6.56363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.568

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 538.89

PM7_COSMO_Volue_cubic_ang 636.15

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 8.568

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -4.819

PM7_Electronigativity_ev 4.819

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 3.0971940517471324

OPENEYE_Name 1-(cyclopropanecarbonylamino)-~{N}-[[1-[(2,6-dichlorophenyl)methyl]-4-piperidyl]methyl]-9~{H}-pyrido[3,4-b]indole-7-carboxamide

SMILES c1cc(c(c(c1)Cl)CN2CCC(CC2)CNC(=O)c3ccc4c5ccnc(c5[nH]c4c3)NC(=O)C6CC6)Cl

Canonical_SMILES O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NCC1CCN(CC1)Cc1c(Cl)cccc1Cl

InChI 1/C29H29Cl2N5O2/c30-23-2-1-3-24(31)22(23)16-36-12-9-17(10-13-36)15-33-28(37)19-6-7-20-21-8-11-32-27(26(21)34-25(20)14-19)35-29(38)18-4-5-18/h1-3,6-8,11,14,17-18,34H,4-5,9-10,12-13,15-16H2,(H,33,37)(H,32,35,38)/f/h33,35H

InChI_3D 1S/C29H29Cl2N5O2/c30-23-2-1-3-24(31)22(23)16-36-12-9-17(10-13-36)15-33-28(37)19-6-7-20-21-8-11-32-27(26(21)34-25(20)14-19)35-29(38)18-4-5-18/h1-3,6-8,11,14,17-18,34H,4-5,9-10,12-13,15-16H2,(H,33,37)(H,32,35,38)

AuxInfo 1/1/N:1,4,5,20,21,3,2,6,22,23,8,24,25,7,29,28,27,26,11,9,10,12,15,16,13,14,17,18,19,37,38,30,34,31,33,32,35,36/E:(2,3)(4,5)(9,10)(12,13)(23,24)(30,31)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;d6;s2;s6s9;s3d7;;s7d9;d10;s4d12;d5s12;s14;s11;;;s20;;;s22;s23;s19s20s21;s22s23;s12;s27;s8d17;s13s14;s24s25s28;s17s19;s18s29;d18;d19;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s29;s31;s33;s34;/rC:-8.3675,5.7269,0;.9816,-.2059,0;;-8.7356,4.797,0;-7.3727,5.8708,0;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-7.1242,4.1537,0;1.3429,1.4971,0;2.9705,1.497,0;-8.119,4.0098,0;-6.746,5.085,0;3.9487,1.7045,0;-1.2925,1.1683,0;5.2351,2.8643,0;6.5358,3.6776,0;6.1609,4.6046,0;-5.6412,.8531,0;-4.2752,1.9229,0;-6.261,1.6445,0;-4.895,2.7143,0;5.5434,3.8156,0;-4.6515,.9963,0;-6.5076,3.3664,0;-2.9397,.6328,0;4.6201,.9615,0;2.1552,2.0893,0;-5.891,2.5791,0;4.2571,2.6558,0;-1.9615,.4251,0;-1.6017,2.1193,0;5.9047,2.1217,0;-8.4912,3.0816,0;-5.7563,5.2282,0;-8.6775,6.1192,0;1.1369,-.6812,0;-.3337,-.3724,0;-9.2305,4.7254,0;-7.1887,6.3357,0;3.1701,-.6803,0;.2068,2.1833,0;4.6438,-.3705,0;7.0248,3.7819,0;6.5537,3.1779,0;5.8264,4.9763,0;6.5849,4.8696,0;-5.4852,.3781,0;-6.0822,.6175,0;-3.9408,2.2945,0;-3.8514,1.6576,0;-6.5944,1.2719,0;-6.6864,1.9073,0;-5.0482,3.1902,0;-4.4534,2.9487,0;5.102,4.0504,0;-4.6679,.4966,0;-6.114,3.6747,0;-6.9013,3.0581,0;-2.8358,1.1219,0;-3.0435,.1437,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;

Duplicates CHEMBL5188962_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188962_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188962_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188962_p0.sdf

Formula	C₂₉H₂₉Cl₂N₅O₂
MW	550.49
InChIKey	OFZHZGCHBASLLU-BEFZCSJLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.44
logP	6.4152
PSA	90.12
MR	156.455
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.65059
PM7_Total_Energy_ev	-6007.67793
PM7_Electronic_Energy_ev	-55061.2886
PM7_Dipole_Debye	6.56363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.568
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	538.89
PM7_COSMO_Volue_cubic_ang	636.15
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	8.568
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-4.819
PM7_Electronigativity_ev	4.819
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	3.0971940517471324
OPENEYE_Name	1-(cyclopropanecarbonylamino)-~{N}-[[1-[(2,6-dichlorophenyl)methyl]-4-piperidyl]methyl]-9~{H}-pyrido[3,4-b]indole-7-carboxamide
SMILES	c1cc(c(c(c1)Cl)CN2CCC(CC2)CNC(=O)c3ccc4c5ccnc(c5[nH]c4c3)NC(=O)C6CC6)Cl
Canonical_SMILES	O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NCC1CCN(CC1)Cc1c(Cl)cccc1Cl
InChI	1/C29H29Cl2N5O2/c30-23-2-1-3-24(31)22(23)16-36-12-9-17(10-13-36)15-33-28(37)19-6-7-20-21-8-11-32-27(26(21)34-25(20)14-19)35-29(38)18-4-5-18/h1-3,6-8,11,14,17-18,34H,4-5,9-10,12-13,15-16H2,(H,33,37)(H,32,35,38)/f/h33,35H
InChI_3D	1S/C29H29Cl2N5O2/c30-23-2-1-3-24(31)22(23)16-36-12-9-17(10-13-36)15-33-28(37)19-6-7-20-21-8-11-32-27(26(21)34-25(20)14-19)35-29(38)18-4-5-18/h1-3,6-8,11,14,17-18,34H,4-5,9-10,12-13,15-16H2,(H,33,37)(H,32,35,38)
AuxInfo	1/1/N:1,4,5,20,21,3,2,6,22,23,8,24,25,7,29,28,27,26,11,9,10,12,15,16,13,14,17,18,19,37,38,30,34,31,33,32,35,36/E:(2,3)(4,5)(9,10)(12,13)(23,24)(30,31)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;d6;s2;s6s9;s3d7;;s7d9;d10;s4d12;d5s12;s14;s11;;;s20;;;s22;s23;s19s20s21;s22s23;s12;s27;s8d17;s13s14;s24s25s28;s17s19;s18s29;d18;d19;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s29;s31;s33;s34;/rC:-8.3675,5.7269,0;.9816,-.2059,0;;-8.7356,4.797,0;-7.3727,5.8708,0;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-7.1242,4.1537,0;1.3429,1.4971,0;2.9705,1.497,0;-8.119,4.0098,0;-6.746,5.085,0;3.9487,1.7045,0;-1.2925,1.1683,0;5.2351,2.8643,0;6.5358,3.6776,0;6.1609,4.6046,0;-5.6412,.8531,0;-4.2752,1.9229,0;-6.261,1.6445,0;-4.895,2.7143,0;5.5434,3.8156,0;-4.6515,.9963,0;-6.5076,3.3664,0;-2.9397,.6328,0;4.6201,.9615,0;2.1552,2.0893,0;-5.891,2.5791,0;4.2571,2.6558,0;-1.9615,.4251,0;-1.6017,2.1193,0;5.9047,2.1217,0;-8.4912,3.0816,0;-5.7563,5.2282,0;-8.6775,6.1192,0;1.1369,-.6812,0;-.3337,-.3724,0;-9.2305,4.7254,0;-7.1887,6.3357,0;3.1701,-.6803,0;.2068,2.1833,0;4.6438,-.3705,0;7.0248,3.7819,0;6.5537,3.1779,0;5.8264,4.9763,0;6.5849,4.8696,0;-5.4852,.3781,0;-6.0822,.6175,0;-3.9408,2.2945,0;-3.8514,1.6576,0;-6.5944,1.2719,0;-6.6864,1.9073,0;-5.0482,3.1902,0;-4.4534,2.9487,0;5.102,4.0504,0;-4.6679,.4966,0;-6.114,3.6747,0;-6.9013,3.0581,0;-2.8358,1.1219,0;-3.0435,.1437,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;
Duplicates	CHEMBL5188962_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188962_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188962_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188962_p0.sdf